(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H20F4N4O4S — CID 155825642

IUPAC(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CO[C@@]3(CCN(c4ncc(F)cn4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2S.C2HF3O2/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15;3-2(4,5)1(6)7/h5-6,9,14H,2-4,7-8,10H2,1H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyFOKPVWBSGLSEIB-DMLYUBSXSA-N
MW464.44 g/mol
LogP2.97
Rot. Bonds4

About (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155825642) has the molecular formula C18H20F4N4O4S and a molecular weight of 464.44 g/mol. Its IUPAC name is (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155825642
Molecular FormulaC18H20F4N4O4S
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Name(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@@H]2CO[C@@]3(CCN(c4ncc(F)cn4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN4O2S.C2HF3O2/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15;3-2(4,5)1(6)7/h5-6,9,14H,2-4,7-8,10H2,1H3;(H,6,7)/t14-,16-;/m0./s1
InChIKeyFOKPVWBSGLSEIB-DMLYUBSXSA-N
XLogP2.97
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021963
(2S,3aS,6aS)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022088
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127022259
(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022811
(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022829
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97475010
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97476639
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124240781
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 124807570
(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124810936
(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 124811538
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831727

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155825642) is (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@@H]2CO[C@@]3(CCN(c4ncc(F)cn4)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is FOKPVWBSGLSEIB-DMLYUBSXSA-N. The full InChI is InChI=1S/C16H19FN4O2S.C2HF3O2/c1-11-20-13(9-24-11)7-22-14-4-16(23-8-14)2-3-21(10-16)15-18-5-12(17)6-19-15;3-2(4,5)1(6)7/h5-6,9,14H,2-4,7-8,10H2,1H3;(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).